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ASINEX-ZINC02270949

MMsINC code: MMs00266947

Type: Ionized
Formula: C₁₈H₁₆N₃O₇-

SMILES:

o1cccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NCCCC(=O)[O-
]

InChI:

InChI=1/C18H17N3O7/c22-16(23)7-2-8-19-17(24)14(20-18(25)15-6-3-9-28-15)11-12-4-1-5-13(10-12)21(26)27/h1,3-6,9-11H,2,7-8H2,(H,19,24)(H,20,25)(H,22,23)/p-1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0231 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.34 g/mol	logS: -4.92463	SlogP: 0.605	Reactive groups: 0

Topological Properties
Globularity: 0.101688	Sterimol/B1: 3.0091	Sterimol/B2: 4.59477	Sterimol/B3: 5.62911
Sterimol/B4: 7.6392	Sterimol/L: 17.8981

Surface and Volume Properties
Accessible surface: 653.765	Positive charged surface: 311.045	Negative charged surface: 342.72	Volume: 338.5
Hydrophobic surface: 402.992	Hydrophilic surface: 250.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00266946
ASINEX-ZINC02270949